2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H42ClFN6O2 — CID 168880838

IUPAC2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc(CCCc3ccccc3Cl)c2CCC)CC1CC#N
InChIInChI=1S/C33H42ClFN6O2/c1-3-9-27-29(13-6-11-25-10-4-5-12-28(25)34)37-32(43-23-33-15-7-18-40(33)19-8-16-33)38-30(27)39-20-21-41(31(42)24(2)35)26(22-39)14-17-36/h4-5,10,12,26H,2-3,6-9,11,13-16,18-23H2,1H3
InChIKeyRGOKPESITKGRRP-UHFFFAOYSA-N
MW609.19 g/mol
LogP5.68
Rot. Bonds12

About 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 168880838) has the molecular formula C33H42ClFN6O2 and a molecular weight of 609.19 g/mol. Its IUPAC name is 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID168880838
Molecular FormulaC33H42ClFN6O2
Molecular Weight609.19 g/mol
Exact Mass608.30
IUPAC Name2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc(CCCc3ccccc3Cl)c2CCC)CC1CC#N
InChIInChI=1S/C33H42ClFN6O2/c1-3-9-27-29(13-6-11-25-10-4-5-12-28(25)34)37-32(43-23-33-15-7-18-40(33)19-8-16-33)38-30(27)39-20-21-41(31(42)24(2)35)26(22-39)14-17-36/h4-5,10,12,26H,2-3,6-9,11,13-16,18-23H2,1H3
InChIKeyRGOKPESITKGRRP-UHFFFAOYSA-N
XLogP5.68
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.19
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 168880838) is 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc(CCCc3ccccc3Cl)c2CCC)CC1CC#N.
What is the InChIKey of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is RGOKPESITKGRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClFN6O2/c1-3-9-27-29(13-6-11-25-10-4-5-12-28(25)34)37-32(43-23-33-15-7-18-40(33)19-8-16-33)38-30(27)39-20-21-41(31(42)24(2)35)26(22-39)14-17-36/h4-5,10,12,26H,2-3,6-9,11,13-16,18-23H2,1H3.
What are the key properties of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 609.19 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 168880838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).